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NCID-ZINC05607482

 MMsINC code: MMs02480030
Type: Neutral
Formula: C6H13O8P
SMILES:   P(OCC(O)C(O)CC(O)C=O)(O)(O)=O
InChI:   InChI=1/C6H13O8P/c7-2-4(8)1-5(9)6(10)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/t4-,5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=-30.7885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.136 g/mol  logS: 1.19772  SlogP: -3.3028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0674807  Sterimol/B1: 2.5269  Sterimol/B2: 3.36774  Sterimol/B3: 3.39364
  Sterimol/B4: 3.45939  Sterimol/L: 14.7169 
 
 Surface and Volume Properties
  Accessible surface: 429.65  Positive charged surface: 258.12  Negative charged surface: 171.531  Volume: 189.25
  Hydrophobic surface: 102.762  Hydrophilic surface: 326.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02480031
NCID-ZINC05607482